WebMO Job Summary

366748: C6H10 trans-3,4-dimethylcyclobutene C2, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -234.605810361 Hartree
ZPE 0.143468 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.455797 Hartree
Enthalpy -234.454853 Hartree
Free Energy -234.491330 Hartree
Cv 24.261 cal/mol-K
Entropy 76.773 cal/mol-K
Dipole Moment 0.1302 Debye
Server batch (377172)
CPU time 1684.8 sec

Geometry Sequence Energies

Step Energy  
0 -234.601282469  
1 -234.605505331  
2 -234.605623588  
3 -234.605789046  
4 -234.605806843  
5 -234.605809999  
6 -234.605810361  
7 -234.605810361  
8 -234.605810361  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.26017 0.17546038466
b 3.24542 0.10825555858
c 2.31899 0.07735318011

Partial Charges

Atom Symbol Charge
1 C -0.116778  
2 C -0.108038  
3 C -0.108038  
4 C -0.116778  
5 C -0.450217  
6 H 0.142573  
7 H 0.142421  
8 H 0.145124  
9 H 0.127879  
10 H 0.117035  
11 H 0.117035  
12 H 0.127879  
13 C -0.450217  
14 H 0.142573  
15 H 0.142421  
16 H 0.145124  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 159.8795 0.0597
2 A 229.8403 0.0316
3 B 242.0011 0.0370
4 B 288.6616 0.5247
5 A 298.8216 0.0027
6 B 363.0536 0.9807
7 A 567.7211 0.4134
8 B 719.1135 23.1277
9 B 785.8724 22.8051
10 A 806.7038 0.1514
11 B 884.1854 0.7980
12 A 906.7001 0.7555
13 A 943.5850 0.5601
14 B 1000.8169 4.7078
15 A 1047.8275 0.0107
16 B 1072.7167 3.5805
17 A 1097.6859 0.8777
18 B 1103.4891 5.7467
19 A 1160.6236 0.1804
20 A 1169.0007 0.4062
21 A 1245.0082 0.1268
22 B 1245.1356 0.9706
23 B 1324.6302 1.8830
24 B 1359.7949 13.7748
25 A 1388.6877 9.2327
26 B 1432.0720 2.9368
27 A 1434.3425 0.1174
28 B 1524.1769 6.9324
29 A 1524.9964 0.1809
30 B 1528.4673 2.8343
31 A 1528.7660 4.8072
32 A 1656.1499 0.6860
33 A 3024.7382 5.7740
34 B 3030.0919 41.6026
35 B 3037.1344 60.2070
36 A 3039.1471 22.0809
37 B 3101.2140 28.0416
38 A 3101.8650 21.9055
39 A 3107.7732 31.2876
40 B 3108.0142 57.0266
41 B 3176.4094 20.6485
42 A 3208.3611 34.8775
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN